tert-butyl 4-[7-(trifluoromethylsulfonyloxy)-5,6-dihydroquinazolin-4-yl]piperazine-1-carboxylate

C18H23F3N4O5S — CID 139388580

IUPACtert-butyl 4-[7-(trifluoromethylsulfonyloxy)-5,6-dihydroquinazolin-4-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ncnc3c2CCC(OS(=O)(=O)C(F)(F)F)=C3)CC1
InChIInChI=1S/C18H23F3N4O5S/c1-17(2,3)29-16(26)25-8-6-24(7-9-25)15-13-5-4-12(10-14(13)22-11-23-15)30-31(27,28)18(19,20)21/h10-11H,4-9H2,1-3H3
InChIKeyPIDGPNJDQJJNPP-UHFFFAOYSA-N
MW464.47 g/mol
LogP2.69
Rot. Bonds3

About tert-butyl 4-[7-(trifluoromethylsulfonyloxy)-5,6-dihydroquinazolin-4-yl]piperazine-1-carboxylate

tert-butyl 4-[7-(trifluoromethylsulfonyloxy)-5,6-dihydroquinazolin-4-yl]piperazine-1-carboxylate (PubChem CID 139388580) has the molecular formula C18H23F3N4O5S and a molecular weight of 464.47 g/mol. Its IUPAC name is tert-butyl 4-[7-(trifluoromethylsulfonyloxy)-5,6-dihydroquinazolin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[7-(trifluoromethylsulfonyloxy)-5,6-dihydroquinazolin-4-yl]piperazine-1-carboxylate
PubChem CID139388580
Molecular FormulaC18H23F3N4O5S
Molecular Weight464.47 g/mol
Exact Mass464.13
IUPAC Nametert-butyl 4-[7-(trifluoromethylsulfonyloxy)-5,6-dihydroquinazolin-4-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ncnc3c2CCC(OS(=O)(=O)C(F)(F)F)=C3)CC1
InChIInChI=1S/C18H23F3N4O5S/c1-17(2,3)29-16(26)25-8-6-24(7-9-25)15-13-5-4-12(10-14(13)22-11-23-15)30-31(27,28)18(19,20)21/h10-11H,4-9H2,1-3H3
InChIKeyPIDGPNJDQJJNPP-UHFFFAOYSA-N
XLogP2.69
TPSA101.93 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.47
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperazine-1-carboxylate
CID 143606979
tert-butyl 4-(5-iodo-6-methylpyrimidin-4-yl)piperazine-1-carboxylate
CID 156898021
tert-butyl 2-(trifluoromethylsulfonyloxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylate
CID 58006403
tert-butyl 4-(5-amino-6-chloropyrimidin-4-yl)piperazine-1-carboxylate
CID 71748362
3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrazine-2-carboxylic acid
CID 169205005
tert-butyl 4-(6-fluoropyrido[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate
CID 11393449
tert-butyl 4-quinazolin-4-yl-1,4-diazepane-1-carboxylate
CID 69365805
tert-butyl 4-(6-chloro-8-fluoro-7-methylquinazolin-4-yl)piperazine-1-carboxylate
CID 139540046
tert-butyl 4-(5-methoxypyrimidin-4-yl)piperazine-1-carboxylate
CID 156898070
tert-butyl 4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazine-1-carboxylate
CID 70812514
tert-butyl (8aS)-7-(trifluoromethylsulfonyloxy)-3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate
CID 118174501
tert-butyl 4-(7-bromo-6-chloro-8-fluoroquinazolin-4-yl)piperazine-1-carboxylate
CID 118010241

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[7-(trifluoromethylsulfonyloxy)-5,6-dihydroquinazolin-4-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[7-(trifluoromethylsulfonyloxy)-5,6-dihydroquinazolin-4-yl]piperazine-1-carboxylate (CID 139388580) is tert-butyl 4-[7-(trifluoromethylsulfonyloxy)-5,6-dihydroquinazolin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[7-(trifluoromethylsulfonyloxy)-5,6-dihydroquinazolin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[7-(trifluoromethylsulfonyloxy)-5,6-dihydroquinazolin-4-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ncnc3c2CCC(OS(=O)(=O)C(F)(F)F)=C3)CC1.
What is the InChIKey of tert-butyl 4-[7-(trifluoromethylsulfonyloxy)-5,6-dihydroquinazolin-4-yl]piperazine-1-carboxylate?
The InChIKey is PIDGPNJDQJJNPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F3N4O5S/c1-17(2,3)29-16(26)25-8-6-24(7-9-25)15-13-5-4-12(10-14(13)22-11-23-15)30-31(27,28)18(19,20)21/h10-11H,4-9H2,1-3H3.
What are the key properties of tert-butyl 4-[7-(trifluoromethylsulfonyloxy)-5,6-dihydroquinazolin-4-yl]piperazine-1-carboxylate?
tert-butyl 4-[7-(trifluoromethylsulfonyloxy)-5,6-dihydroquinazolin-4-yl]piperazine-1-carboxylate has a molecular weight of 464.47 g/mol, XLogP of 2.69, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[7-(trifluoromethylsulfonyloxy)-5,6-dihydroquinazolin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 139388580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).